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NCID-ZINC01615081

 MMsINC code: MMs02264845
Type: Tautomer
Formula: C17H21N3
SMILES:   n1cc2c3c(n(c2cc1)CCN(CC)CC)cccc3
InChI:   InChI=1/C17H21N3/c1-3-19(4-2)11-12-20-16-8-6-5-7-14(16)15-13-18-10-9-17(15)20/h5-10,13H,3-4,11-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.376 g/mol  logS: -2.70964  SlogP: 3.7977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821047  Sterimol/B1: 2.38403  Sterimol/B2: 4.29441  Sterimol/B3: 4.47535
  Sterimol/B4: 7.50853  Sterimol/L: 13.3007 
 
 Surface and Volume Properties
  Accessible surface: 518.656  Positive charged surface: 360.55  Negative charged surface: 146.663  Volume: 286.5
  Hydrophobic surface: 460.044  Hydrophilic surface: 58.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02264844
NCID-ZINC01615081